(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate

C14H16N2O6S — CID 13421298

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate
SMILESCCSCCC(C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O6S/c1-2-23-8-7-9(15-10(17)3-4-11(15)18)14(21)22-16-12(19)5-6-13(16)20/h3-4,9H,2,5-8H2,1H3
InChIKeyNTGMLRRKNVIPCC-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.03
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate

(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate (PubChem CID 13421298) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate
PubChem CID13421298
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate
SMILESCCSCCC(C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O6S/c1-2-23-8-7-9(15-10(17)3-4-11(15)18)14(21)22-16-12(19)5-6-13(16)20/h3-4,9H,2,5-8H2,1H3
InChIKeyNTGMLRRKNVIPCC-UHFFFAOYSA-N
XLogP0.03
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate (CID 13421298) is (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate is CCSCCC(C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate?
The InChIKey is NTGMLRRKNVIPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-2-23-8-7-9(15-10(17)3-4-11(15)18)14(21)22-16-12(19)5-6-13(16)20/h3-4,9H,2,5-8H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate has a molecular weight of 340.36 g/mol, XLogP of 0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)-4-ethylsulfanylbutanoate is sourced from PubChem (CID 13421298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).